71294914
  -OEChem-05132405233D

 32 32  0     1  0  0  0  0  0999 V2000
    1.4903   -1.0066   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -3.8301    1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    0.5206    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.6378   -1.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.0292   -1.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0989    0.1501   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -2.3855   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.1781   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -2.5612    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.2000    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    2.2560    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    1.2779    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.1516   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.3060    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.4299   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.2954    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.9525   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -2.5625   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -3.1901   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.7949    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.5082    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.5834   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    3.0632    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3183    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    3.1455    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -1.7499   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -3.9033    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    1.4379   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.1223   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592   -1.2982    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.2360    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.3839    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71294914

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
14
19
85
8
57
83
74
13
70
71
20
3
15
10
72
37
16
17
59
64
66
4
38
60
82
79
81
87
73
22
84
43
41
68
69
52
5
45
54
80
63
51
62
2
34
78
88
65
27
86
7
49
67
28
39
61
55
6
11
76
35
75
42
24
36
50
30
9
47
89
23
56
77
32
40
21
26
44
48
46
18
25
31
29
53
58
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.63
14 -0.15
15 0.28
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.43
4 -0.57
5 0.42
6 -0.14
8 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
6 6 8 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043FDFC200000001

> <PUBCHEM_MMFF94_ENERGY>
38.648

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17259627469737330132
11067466 332 18261687990526944935
12326174 3 18129649799468662020
12716301 132 18047491181253722026
14178342 30 18333741234443484289
14787075 74 18265340517000665270
14817 1 10901167540626356102
15502708 68 18341887511229204785
16945 1 17846486020358868092
19049666 15 18120367662663127749
20511035 2 17983013650495239348
20645477 70 18059004000495109285
22889148 1 12762566324568872209
23419403 2 16314372414644195844
2748010 2 17697301182126391640
33824 294 18412258450530659323
568465 68 18337964475253125113
81228 2 17546695597832248304

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
4.39
3.39
1.53
4.69
3.23
-0.56
-2.19
1.57
-0.72
1.2
-0.2
0.45
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.507

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$